mirror of https://github.com/QMCPACK/qmcpack.git
41 lines
1.5 KiB
XML
41 lines
1.5 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<particleset name="ion0" size="12">
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<group name="H">
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<parameter name="charge">1</parameter>
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<parameter name="valence">1</parameter>
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<parameter name="atomicnumber">1</parameter>
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</group>
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<group name="C">
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<parameter name="charge">6</parameter>
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<parameter name="valence">4</parameter>
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<parameter name="atomicnumber">6</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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-0.0000000000e+00 -4.6850000000e+00 0.0000000000e+00
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0.0000000000e+00 4.6850000000e+00 0.0000000000e+00
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-4.0570000000e+00 -2.3420000000e+00 0.0000000000e+00
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4.0570000000e+00 -2.3420000000e+00 0.0000000000e+00
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-4.0570000000e+00 2.3420000000e+00 0.0000000000e+00
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4.0570000000e+00 2.3420000000e+00 0.0000000000e+00
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-0.0000000000e+00 -2.6380000000e+00 0.0000000000e+00
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0.0000000000e+00 2.6380000000e+00 0.0000000000e+00
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-2.2850000000e+00 -1.3190000000e+00 0.0000000000e+00
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2.2850000000e+00 -1.3190000000e+00 0.0000000000e+00
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-2.2850000000e+00 1.3190000000e+00 0.0000000000e+00
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2.2850000000e+00 1.3190000000e+00 0.0000000000e+00
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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H H H H H H C C C C C C
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</attrib>
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</particleset>
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="21">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="21">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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</qmcsystem>
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